3-{1-[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl]piperidin-2-yl}pyridine

• ChemBase ID: 671990
• Molecular Formular: C23H34N4O2S
• Molecular Mass: 430.60666
• Monoisotopic Mass: 430.24024735
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN1C(c2cnccc2)CCCC1)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C23H34N4O2S/c1-2-3-14-27-21(16-25-23(27)30(28,29)18-19-8-6-9-19)17-26-13-5-4-11-22(26)20-10-7-12-24-15-20/h7,10,12,15-16,19,22H,2-6,8-9,11,13-14,17-18H2,1H3
• InChIKey: PERIUOJMWUKCTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl]piperidin-2-yl}pyridine
• IUPAC Traditional name: 3-{1-[(3-butyl-2-cyclobutylmethanesulfonylimidazol-4-yl)methyl]piperidin-2-yl}pyridine
• Synonyms: 3-[1-({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-2-piperidinyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.409914
• LogD (pH = 7.4): 3.5799172
• Log P: 3.5825763
• Molar Refractivity: 120.4081 cm^3
• Polarizability: 47.598392 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.15
• LOG S: -2.98
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 7